PC-Compounds ::= { { id { id cid 56017005 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { f, f, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 20, 20, 20, 22, 22, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33 }, aid2 { 31, 32, 23, 56, 21, 27, 10, 11, 12, 12, 19, 14, 21, 49, 22, 27, 53, 17, 34, 35, 18, 36, 37, 15, 14, 16, 19, 38, 39, 16, 40, 41, 42, 43, 44, 45, 46, 47, 48, 21, 23, 24, 25, 26, 25, 26, 50, 51, 52, 28, 29, 30, 32, 54, 31, 55, 33, 33, 57 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -83987, 10, -4 }, { -87816, 10, -4 }, { -3953, 10, -4 }, { 20714, 10, -4 }, { -38556, 10, -4 }, { 72119, 10, -4 }, { 61649, 10, -4 }, { 22457, 10, -4 }, { -38345, 10, -4 }, { 73958, 10, -4 }, { 79436, 10, -4 }, { 63143, 10, -4 }, { 45742, 10, -4 }, { 36249, 10, 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}, { -29963, 10, -4 }, { -11929, 10, -4 }, { -7699, 10, -4 }, { 8788, 10, -4 }, { 18172, 10, -4 }, { -12681, 10, -4 }, { -4217, 10, -4 }, { -30082, 10, -4 }, { -12725, 10, -4 }, { 12811, 10, -4 }, { 16693, 10, -4 }, { 20608, 10, -4 }, { 8809, 10, -4 }, { 25375, 10, -4 }, { 4069, 10, -4 }, { 21432, 10, -4 }, { 127, 10, -4 }, { -7314, 10, -4 }, { -8445, 10, -4 }, { -16917, 10, -4 }, { -1042, 10, -4 }, { -2112, 10, -4 }, { -1799, 10, -3 }, { -10586, 10, -4 }, { -3608, 10, -3 }, { -35087, 10, -4 }, { -18153, 10, -4 }, { -1718, 10, -4 }, { 1747, 10, -3 }, { 28561, 10, -4 }, { -22686, 10, -4 }, { -7842, 10, -4 }, { -40371, 10, -4 }, { -24356, 10, -4 }, { -25888, 10, -4 }, { -9674, 10, -4 }, { -6217, 10, -4 }, { -22947, 10, -4 }, { 22828, 10, -4 }, { 895, 10, -3 }, { -3109, 10, -4 }, { 28202, 10, -4 }, { -9817, 10, -4 }, { 12071, 10, -4 }, { -22736, 10, -4 }, { 5397, 10, -4 }, { 42316, 10, -4 }, { -1142, 10, -3 } }, z { { -225, 10, -2 }, { 1298, 10, -3 }, { -6984, 10, -4 }, { -3245, 10, -4 }, { 7878, 10, -4 }, { -802, 10, -3 }, { -6148, 10, -4 }, { 15479, 10, -4 }, { -1153, 10, -4 }, { -3227, 10, -4 }, { -19647, 10, -4 }, { -1408, 10, -4 }, { 11631, 10, -4 }, { 18506, 10, -4 }, { 9621, 10, -4 }, { 1621, 10, -3 }, { 8509, 10, -4 }, { -31982, 10, -4 }, { 514, 10, -4 }, { 3095, 10, -4 }, { 4665, 10, -4 }, { 263, 10, -4 }, { -2674, 10, -4 }, { 7445, 10, -4 }, { -409, 10, -3 }, { 6032, 10, -4 }, { 2595, 10, -4 }, { 27, 10, -4 }, { 7873, 10, -4 }, { -10236, 10, -4 }, { -12652, 10, -4 }, { 5454, 10, -4 }, { -4809, 10, -4 }, { -11196, 10, -4 }, { -971, 10, -4 }, { -2122, 10, -3 }, { -18291, 10, -4 }, { 29369, 10, -4 }, { 15692, 10, -4 }, { 13622, 10, -4 }, { 24883, 10, -4 }, { 1185, 10, -3 }, { 17104, 10, -4 }, { 5628, 10, -4 }, { -40846, 10, -4 }, { -31203, 10, -4 }, { -33611, 10, -4 }, { -3554, 10, -4 }, { 21996, 10, -4 }, { 11687, 10, -4 }, { -859, 10, -3 }, { 9569, 10, -4 }, { -5036, 10, -4 }, { 15948, 10, -4 }, { -16833, 10, -4 }, { -10681, 10, -4 }, { -6691, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0356C06D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 994127, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45671, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 11671780502838921385", "10319688 67 12103559792808692909", "10666366 153 18410569574847902845", "10981352 41 17918273152027072782", "11331351 85 18272364321986196837", "11374522 155 10231746812395257339", "11408170 108 17489592256008153767", "11408170 132 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74 18126845126517687163", "21267235 1 18334011731447187841", "21362857 166 18261112908278336854", "21585481 104 15936963020869145334", "22864921 267 14189309123316372780", "23569917 315 18269557299355983247", "23576562 1 16154282753162981175", "25269216 80 13623823769159371633", "255183 451 18342179973286880564", "3004659 81 17676478497643597961", "3504750 166 18131348636124778205", "4112364 45 9871476379237231156", "439807 62 18409730643355203914", "445580 126 8574714581524530156", "44880168 125 18201144542664542183", "474113 269 17203323399804691821", "504579 68 17313105233385630306", "5109719 28 9367345972099149903", "5372103 7 13840561700429166958", "5470011 282 17967537887238022710", "563151 248 16845286176908198711", "57816373 69 17775281698894050124", "6081469 158 18408318869628437878", "6712543 237 16200428087253212919", "9831232 110 18260542337970770426", "9962374 69 17560505296853483804" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62705, 10, -2 }, { 3153, 10, -2 }, { 333, 10, -2 }, { 178, 10, -2 }, { 1973, 10, -2 }, { 83, 10, -2 }, { 102, 10, -2 }, { -3188, 10, -2 }, { 835, 10, -2 }, { -3, 10, 0 }, { -19, 10, -2 }, { -249, 10, -2 }, { -49, 10, -2 }, { 295, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1345258, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3458, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 8, 12, 27, 23, 28, 26, 60, 25, 13, 4, 54, 19, 62, 68, 18, 15, 41, 61, 55, 16, 53, 6, 65, 46, 9, 66, 48, 44, 31, 38, 42, 33, 10, 22, 5, 7, 57, 58, 24, 3, 67, 17, 11, 32, 20, 47, 52, 21, 40, 49, 43, 69, 36, 34, 30, 45, 35, 50, 14, 51, 2, 64, 37, 59, 39, 63, 56, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "43", "1 -0.19", "10 0.37", "11 0.37", "12 0.41", "13 -0.14", "14 0.44", "15 -0.15", "16 -0.15", "19 0.16", "2 -0.19", "20 0.09", "21 0.54", "22 0.12", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.54", "28 0.09", "29 -0.15", "3 -0.53", "30 -0.15", "31 0.19", "32 0.19", "33 -0.15", "4 -0.57", "40 0.15", "41 0.15", "48 0.15", "49 0.37", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.15", "55 0.15", "56 0.45", "57 0.15", "6 -0.84", "7 -0.62", "8 -0.73", "9 -0.55" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "1 9 donor", "3 6 7 12 cation", "6 20 22 23 24 25 26 rings", "6 28 29 30 31 32 33 rings", "6 7 12 13 15 16 19 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 30 } } }